USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 GLN : amide:sc= -1.16 K(o=0.019,f=1.5) USER MOD Set 1.2: A 44 SER OG : rot 99:sc= 1.18 USER MOD Set 2.1: A 30 THR OG1 : rot -92:sc= -4.55! USER MOD Set 2.2: A 33 ASN : amide:sc= -11.1! C(o=-16!,f=-11!) USER MOD Set 3.1: A 4 THR OG1 : rot -80:sc= 1.08 USER MOD Set 3.2: A 28 LYS NZ :NH3+ -159:sc= 1.18 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 52:sc= 0.126 USER MOD Single : A 8 GLN : amide:sc= -0.542 K(o=-0.54,f=0) USER MOD Single : A 9 THR OG1 : rot -37:sc= -0.909! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.04 X(o=-1,f=-0.57) USER MOD Single : A 14 MET CE :methyl 140:sc= -7.21! (180deg=-8.54!) USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= 1.24 (180deg=1.1) USER MOD Single : A 29 GLN : amide:sc= -8.81! C(o=-8.8!,f=-4!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 77:sc= 0.425 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.002 0.864 -2.336 1.00 5.68 N ATOM 2 CA GLY A 1 -16.655 1.436 -2.561 1.00 4.90 C ATOM 3 C GLY A 1 -15.561 0.458 -2.200 1.00 3.69 C ATOM 4 O GLY A 1 -15.148 0.382 -1.043 1.00 3.47 O ATOM 0 H1 GLY A 1 -18.725 1.565 -2.595 1.00 5.68 H new ATOM 0 H2 GLY A 1 -18.120 0.013 -2.922 1.00 5.68 H new ATOM 0 H3 GLY A 1 -18.109 0.612 -1.333 1.00 5.68 H new ATOM 0 HA2 GLY A 1 -16.553 1.725 -3.607 1.00 4.90 H new ATOM 0 HA3 GLY A 1 -16.542 2.343 -1.967 1.00 4.90 H new ATOM 10 N SER A 2 -15.099 -0.302 -3.183 1.00 3.37 N ATOM 11 CA SER A 2 -14.043 -1.274 -2.962 1.00 2.65 C ATOM 12 C SER A 2 -12.678 -0.588 -2.953 1.00 2.25 C ATOM 13 O SER A 2 -11.942 -0.609 -3.942 1.00 2.83 O ATOM 14 CB SER A 2 -14.106 -2.360 -4.037 1.00 3.48 C ATOM 15 OG SER A 2 -14.207 -1.789 -5.331 1.00 4.13 O ATOM 0 H SER A 2 -15.441 -0.262 -4.143 1.00 3.37 H new ATOM 0 HA SER A 2 -14.186 -1.742 -1.988 1.00 2.65 H new ATOM 0 HB2 SER A 2 -13.215 -2.985 -3.980 1.00 3.48 H new ATOM 0 HB3 SER A 2 -14.963 -3.009 -3.854 1.00 3.48 H new ATOM 0 HG SER A 2 -13.492 -1.130 -5.454 1.00 4.13 H new ATOM 21 N ALA A 3 -12.357 0.030 -1.831 1.00 1.83 N ATOM 22 CA ALA A 3 -11.094 0.725 -1.672 1.00 1.72 C ATOM 23 C ALA A 3 -10.195 -0.037 -0.709 1.00 1.32 C ATOM 24 O ALA A 3 -10.227 0.189 0.502 1.00 1.36 O ATOM 25 CB ALA A 3 -11.329 2.149 -1.184 1.00 2.19 C ATOM 0 H ALA A 3 -12.961 0.064 -1.009 1.00 1.83 H new ATOM 0 HA ALA A 3 -10.596 0.777 -2.640 1.00 1.72 H new ATOM 0 HB1 ALA A 3 -10.371 2.657 -1.070 1.00 2.19 H new ATOM 0 HB2 ALA A 3 -11.940 2.686 -1.909 1.00 2.19 H new ATOM 0 HB3 ALA A 3 -11.843 2.124 -0.223 1.00 2.19 H new ATOM 31 N THR A 4 -9.405 -0.953 -1.252 1.00 1.04 N ATOM 32 CA THR A 4 -8.491 -1.748 -0.444 1.00 0.68 C ATOM 33 C THR A 4 -7.346 -0.900 0.031 1.00 0.46 C ATOM 34 O THR A 4 -6.695 -1.168 1.031 1.00 0.57 O ATOM 35 CB THR A 4 -7.964 -2.956 -1.239 1.00 0.56 C ATOM 36 OG1 THR A 4 -8.951 -3.386 -2.192 1.00 0.85 O ATOM 37 CG2 THR A 4 -7.624 -4.113 -0.313 1.00 0.64 C ATOM 0 H THR A 4 -9.379 -1.164 -2.250 1.00 1.04 H new ATOM 0 HA THR A 4 -9.038 -2.121 0.422 1.00 0.68 H new ATOM 0 HB THR A 4 -7.058 -2.646 -1.760 1.00 0.56 H new ATOM 0 HG1 THR A 4 -9.627 -3.932 -1.739 1.00 0.85 H new ATOM 0 HG21 THR A 4 -7.254 -4.953 -0.901 1.00 0.64 H new ATOM 0 HG22 THR A 4 -6.856 -3.799 0.394 1.00 0.64 H new ATOM 0 HG23 THR A 4 -8.517 -4.417 0.232 1.00 0.64 H new ATOM 45 N PHE A 5 -7.146 0.130 -0.713 1.00 0.30 N ATOM 46 CA PHE A 5 -6.056 1.029 -0.535 1.00 0.28 C ATOM 47 C PHE A 5 -6.550 2.379 -0.072 1.00 0.40 C ATOM 48 O PHE A 5 -7.140 3.150 -0.829 1.00 0.56 O ATOM 49 CB PHE A 5 -5.306 1.081 -1.840 1.00 0.41 C ATOM 50 CG PHE A 5 -5.298 -0.238 -2.425 1.00 0.38 C ATOM 51 CD1 PHE A 5 -4.665 -1.102 -1.728 1.00 0.29 C ATOM 52 CD2 PHE A 5 -5.979 -0.637 -3.567 1.00 0.49 C ATOM 53 CE1 PHE A 5 -4.625 -2.365 -2.037 1.00 0.29 C ATOM 54 CE2 PHE A 5 -5.929 -1.976 -3.928 1.00 0.51 C ATOM 55 CZ PHE A 5 -5.223 -2.838 -3.104 1.00 0.41 C ATOM 0 H PHE A 5 -7.757 0.380 -1.490 1.00 0.30 H new ATOM 0 HA PHE A 5 -5.377 0.690 0.247 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -5.778 1.792 -2.518 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -4.286 1.427 -1.675 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.141 -0.769 -0.844 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -6.533 0.076 -4.159 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.083 -3.044 -1.396 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -6.423 -2.334 -4.819 1.00 0.51 H new ATOM 0 HZ PHE A 5 -5.166 -3.891 -3.339 1.00 0.41 H new ATOM 65 N PRO A 6 -6.328 2.638 1.205 1.00 0.47 N ATOM 66 CA PRO A 6 -6.793 3.799 1.893 1.00 0.61 C ATOM 67 C PRO A 6 -5.833 4.963 1.732 1.00 0.46 C ATOM 68 O PRO A 6 -4.677 4.891 2.167 1.00 0.48 O ATOM 69 CB PRO A 6 -6.910 3.300 3.317 1.00 0.79 C ATOM 70 CG PRO A 6 -5.919 2.237 3.454 1.00 0.74 C ATOM 71 CD PRO A 6 -5.530 1.804 2.078 1.00 0.64 C ATOM 0 HA PRO A 6 -7.734 4.200 1.516 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -6.721 4.104 4.029 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -7.914 2.926 3.518 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -5.048 2.594 4.004 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -6.331 1.400 4.017 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -4.464 1.948 1.902 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -5.739 0.746 1.919 1.00 0.64 H new ATOM 79 N GLU A 7 -6.323 6.018 1.092 1.00 0.39 N ATOM 80 CA GLU A 7 -5.516 7.150 0.657 1.00 0.36 C ATOM 81 C GLU A 7 -4.506 7.595 1.708 1.00 0.32 C ATOM 82 O GLU A 7 -3.341 7.779 1.387 1.00 0.38 O ATOM 83 CB GLU A 7 -6.427 8.305 0.272 1.00 0.54 C ATOM 84 CG GLU A 7 -7.479 7.919 -0.753 1.00 0.88 C ATOM 85 CD GLU A 7 -8.385 9.070 -1.122 1.00 1.77 C ATOM 86 OE1 GLU A 7 -9.296 9.396 -0.331 1.00 2.46 O ATOM 87 OE2 GLU A 7 -8.189 9.661 -2.202 1.00 2.36 O ATOM 0 H GLU A 7 -7.311 6.112 0.857 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.938 6.827 -0.209 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.922 8.683 1.167 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -5.822 9.120 -0.126 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -6.986 7.548 -1.651 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -8.081 7.100 -0.359 1.00 0.88 H new ATOM 94 N GLN A 8 -4.949 7.748 2.953 1.00 0.40 N ATOM 95 CA GLN A 8 -4.054 8.090 4.062 1.00 0.58 C ATOM 96 C GLN A 8 -2.762 7.278 4.004 1.00 0.56 C ATOM 97 O GLN A 8 -1.665 7.820 3.859 1.00 0.60 O ATOM 98 CB GLN A 8 -4.751 7.817 5.393 1.00 0.78 C ATOM 99 CG GLN A 8 -3.821 7.894 6.587 1.00 1.62 C ATOM 100 CD GLN A 8 -4.532 7.778 7.923 1.00 1.94 C ATOM 101 OE1 GLN A 8 -4.092 8.345 8.923 1.00 2.74 O ATOM 102 NE2 GLN A 8 -5.627 7.032 7.960 1.00 1.96 N ATOM 0 H GLN A 8 -5.927 7.641 3.223 1.00 0.40 H new ATOM 0 HA GLN A 8 -3.806 9.148 3.976 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -5.560 8.536 5.525 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.206 6.827 5.360 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -3.079 7.099 6.510 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -3.280 8.840 6.554 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -5.963 6.577 7.111 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -6.134 6.913 8.837 1.00 1.96 H new ATOM 111 N THR A 9 -2.918 5.974 4.090 1.00 0.57 N ATOM 112 CA THR A 9 -1.822 5.056 4.113 1.00 0.61 C ATOM 113 C THR A 9 -1.107 5.006 2.785 1.00 0.45 C ATOM 114 O THR A 9 0.085 4.763 2.724 1.00 0.45 O ATOM 115 CB THR A 9 -2.295 3.663 4.508 1.00 0.77 C ATOM 116 OG1 THR A 9 -3.073 3.090 3.456 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.122 3.714 5.787 1.00 0.91 C ATOM 0 H THR A 9 -3.831 5.524 4.146 1.00 0.57 H new ATOM 0 HA THR A 9 -1.114 5.415 4.860 1.00 0.61 H new ATOM 0 HB THR A 9 -1.416 3.044 4.685 1.00 0.77 H new ATOM 0 HG1 THR A 9 -3.611 3.789 3.029 1.00 0.71 H new ATOM 0 HG21 THR A 9 -3.449 2.708 6.049 1.00 0.91 H new ATOM 0 HG22 THR A 9 -2.516 4.121 6.596 1.00 0.91 H new ATOM 0 HG23 THR A 9 -3.994 4.350 5.631 1.00 0.91 H new ATOM 125 N ILE A 10 -1.856 5.224 1.734 1.00 0.35 N ATOM 126 CA ILE A 10 -1.332 5.220 0.393 1.00 0.29 C ATOM 127 C ILE A 10 -0.238 6.229 0.313 1.00 0.19 C ATOM 128 O ILE A 10 0.878 5.934 -0.072 1.00 0.20 O ATOM 129 CB ILE A 10 -2.415 5.573 -0.624 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.429 4.453 -0.707 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.808 5.834 -1.983 1.00 0.57 C ATOM 132 CD1 ILE A 10 -4.550 4.759 -1.649 1.00 0.94 C ATOM 0 H ILE A 10 -2.857 5.411 1.786 1.00 0.35 H new ATOM 0 HA ILE A 10 -0.960 4.222 0.161 1.00 0.29 H new ATOM 0 HB ILE A 10 -2.917 6.483 -0.296 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -2.929 3.539 -1.028 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -3.836 4.262 0.286 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.597 6.084 -2.692 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.106 6.665 -1.914 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.283 4.942 -2.324 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -5.247 3.921 -1.669 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -5.071 5.657 -1.316 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -4.150 4.922 -2.650 1.00 0.94 H new ATOM 144 N LYS A 11 -0.571 7.403 0.758 1.00 0.24 N ATOM 145 CA LYS A 11 0.330 8.499 0.779 1.00 0.32 C ATOM 146 C LYS A 11 1.416 8.267 1.812 1.00 0.34 C ATOM 147 O LYS A 11 2.496 8.812 1.687 1.00 0.38 O ATOM 148 CB LYS A 11 -0.473 9.761 0.991 1.00 0.47 C ATOM 149 CG LYS A 11 -1.718 9.738 0.125 1.00 0.54 C ATOM 150 CD LYS A 11 -2.304 11.114 -0.132 1.00 0.72 C ATOM 151 CE LYS A 11 -3.565 10.996 -0.976 1.00 1.43 C ATOM 152 NZ LYS A 11 -4.273 12.293 -1.148 1.00 2.14 N ATOM 0 H LYS A 11 -1.498 7.623 1.123 1.00 0.24 H new ATOM 0 HA LYS A 11 0.859 8.605 -0.168 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -0.752 9.852 2.041 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.134 10.633 0.746 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -1.478 9.270 -0.830 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -2.473 9.115 0.604 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.535 11.602 0.815 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -1.572 11.740 -0.643 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -3.303 10.598 -1.957 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -4.241 10.278 -0.511 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -5.123 12.150 -1.731 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -4.550 12.663 -0.217 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -3.642 12.973 -1.617 1.00 2.14 H new ATOM 166 N GLN A 12 1.114 7.472 2.845 1.00 0.37 N ATOM 167 CA GLN A 12 2.087 7.090 3.823 1.00 0.44 C ATOM 168 C GLN A 12 3.111 6.093 3.244 1.00 0.35 C ATOM 169 O GLN A 12 4.287 6.052 3.629 1.00 0.37 O ATOM 170 CB GLN A 12 1.331 6.477 4.984 1.00 0.55 C ATOM 171 CG GLN A 12 0.769 7.491 5.964 1.00 0.70 C ATOM 172 CD GLN A 12 1.819 8.451 6.475 1.00 1.45 C ATOM 173 OE1 GLN A 12 2.460 8.209 7.497 1.00 1.98 O ATOM 174 NE2 GLN A 12 2.005 9.548 5.763 1.00 2.14 N ATOM 0 H GLN A 12 0.184 7.086 3.009 1.00 0.37 H new ATOM 0 HA GLN A 12 2.658 7.960 4.147 1.00 0.44 H new ATOM 0 HB2 GLN A 12 0.512 5.874 4.592 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.997 5.800 5.520 1.00 0.55 H new ATOM 0 HG2 GLN A 12 -0.028 8.055 5.480 1.00 0.70 H new ATOM 0 HG3 GLN A 12 0.321 6.966 6.808 1.00 0.70 H new ATOM 0 HE21 GLN A 12 1.452 9.710 4.922 1.00 2.14 H new ATOM 0 HE22 GLN A 12 2.702 10.233 6.055 1.00 2.14 H new ATOM 183 N LEU A 13 2.672 5.316 2.288 1.00 0.30 N ATOM 184 CA LEU A 13 3.507 4.313 1.686 1.00 0.30 C ATOM 185 C LEU A 13 4.253 4.933 0.533 1.00 0.24 C ATOM 186 O LEU A 13 5.442 4.711 0.343 1.00 0.29 O ATOM 187 CB LEU A 13 2.660 3.146 1.235 1.00 0.39 C ATOM 188 CG LEU A 13 1.860 2.517 2.361 1.00 0.49 C ATOM 189 CD1 LEU A 13 1.067 1.316 1.879 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.767 2.133 3.512 1.00 0.53 C ATOM 0 H LEU A 13 1.727 5.362 1.906 1.00 0.30 H new ATOM 0 HA LEU A 13 4.231 3.936 2.408 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.976 3.482 0.456 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.305 2.389 0.789 1.00 0.39 H new ATOM 0 HG LEU A 13 1.147 3.262 2.715 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.507 0.892 2.712 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.374 1.627 1.097 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.750 0.565 1.481 1.00 0.60 H new ATOM 0 HD21 LEU A 13 2.174 1.684 4.309 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.511 1.416 3.165 1.00 0.53 H new ATOM 0 HD23 LEU A 13 3.270 3.023 3.891 1.00 0.53 H new ATOM 202 N MET A 14 3.529 5.733 -0.226 1.00 0.21 N ATOM 203 CA MET A 14 4.124 6.637 -1.172 1.00 0.28 C ATOM 204 C MET A 14 5.108 7.539 -0.470 1.00 0.26 C ATOM 205 O MET A 14 6.101 7.988 -1.042 1.00 0.34 O ATOM 206 CB MET A 14 3.020 7.449 -1.791 1.00 0.38 C ATOM 207 CG MET A 14 2.138 6.625 -2.674 1.00 0.47 C ATOM 208 SD MET A 14 2.852 5.033 -3.065 1.00 1.34 S ATOM 209 CE MET A 14 1.836 3.958 -2.086 1.00 1.48 C ATOM 0 H MET A 14 2.510 5.769 -0.199 1.00 0.21 H new ATOM 0 HA MET A 14 4.661 6.085 -1.943 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.420 7.903 -1.003 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.453 8.264 -2.371 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.176 6.477 -2.184 1.00 0.47 H new ATOM 0 HG3 MET A 14 1.945 7.169 -3.598 1.00 0.47 H new ATOM 0 HE1 MET A 14 1.615 3.052 -2.651 1.00 1.48 H new ATOM 0 HE2 MET A 14 2.363 3.695 -1.169 1.00 1.48 H new ATOM 0 HE3 MET A 14 0.904 4.466 -1.836 1.00 1.48 H new ATOM 219 N ASP A 15 4.802 7.784 0.785 1.00 0.24 N ATOM 220 CA ASP A 15 5.656 8.539 1.676 1.00 0.32 C ATOM 221 C ASP A 15 6.999 7.853 1.845 1.00 0.28 C ATOM 222 O ASP A 15 8.013 8.526 2.014 1.00 0.34 O ATOM 223 CB ASP A 15 4.987 8.687 3.035 1.00 0.40 C ATOM 224 CG ASP A 15 5.618 9.760 3.896 1.00 0.57 C ATOM 225 OD1 ASP A 15 5.290 10.951 3.705 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.432 9.412 4.775 1.00 0.68 O ATOM 0 H ASP A 15 3.940 7.459 1.222 1.00 0.24 H new ATOM 0 HA ASP A 15 5.819 9.524 1.239 1.00 0.32 H new ATOM 0 HB2 ASP A 15 3.932 8.920 2.890 1.00 0.40 H new ATOM 0 HB3 ASP A 15 5.033 7.734 3.561 1.00 0.40 H new ATOM 231 N LEU A 16 7.031 6.510 1.800 1.00 0.23 N ATOM 232 CA LEU A 16 8.297 5.824 1.871 1.00 0.25 C ATOM 233 C LEU A 16 9.060 5.991 0.554 1.00 0.21 C ATOM 234 O LEU A 16 10.240 5.660 0.461 1.00 0.27 O ATOM 235 CB LEU A 16 8.051 4.360 2.169 1.00 0.36 C ATOM 236 CG LEU A 16 6.971 4.094 3.205 1.00 0.46 C ATOM 237 CD1 LEU A 16 6.635 2.628 3.271 1.00 1.38 C ATOM 238 CD2 LEU A 16 7.376 4.622 4.572 1.00 1.24 C ATOM 0 H LEU A 16 6.212 5.908 1.717 1.00 0.23 H new ATOM 0 HA LEU A 16 8.904 6.252 2.669 1.00 0.25 H new ATOM 0 HB2 LEU A 16 7.778 3.856 1.242 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.983 3.912 2.513 1.00 0.36 H new ATOM 0 HG LEU A 16 6.075 4.631 2.894 1.00 0.46 H new ATOM 0 HD11 LEU A 16 5.860 2.466 4.020 1.00 1.38 H new ATOM 0 HD12 LEU A 16 6.275 2.293 2.298 1.00 1.38 H new ATOM 0 HD13 LEU A 16 7.526 2.062 3.543 1.00 1.38 H new ATOM 0 HD21 LEU A 16 6.583 4.417 5.291 1.00 1.24 H new ATOM 0 HD22 LEU A 16 8.294 4.131 4.894 1.00 1.24 H new ATOM 0 HD23 LEU A 16 7.542 5.698 4.512 1.00 1.24 H new ATOM 250 N GLY A 17 8.370 6.521 -0.454 1.00 0.20 N ATOM 251 CA GLY A 17 8.986 6.781 -1.742 1.00 0.22 C ATOM 252 C GLY A 17 8.474 5.859 -2.832 1.00 0.18 C ATOM 253 O GLY A 17 9.112 5.709 -3.875 1.00 0.32 O ATOM 0 H GLY A 17 7.384 6.777 -0.398 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.797 7.816 -2.028 1.00 0.22 H new ATOM 0 HA3 GLY A 17 10.066 6.667 -1.653 1.00 0.22 H new ATOM 257 N PHE A 18 7.319 5.243 -2.603 1.00 0.15 N ATOM 258 CA PHE A 18 6.802 4.244 -3.514 1.00 0.14 C ATOM 259 C PHE A 18 5.762 4.809 -4.465 1.00 0.17 C ATOM 260 O PHE A 18 5.318 5.951 -4.316 1.00 0.28 O ATOM 261 CB PHE A 18 6.227 3.133 -2.672 1.00 0.19 C ATOM 262 CG PHE A 18 7.267 2.551 -1.841 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.490 2.160 -2.351 1.00 0.30 C ATOM 264 CD2 PHE A 18 7.025 2.443 -0.542 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.444 1.652 -1.503 1.00 0.39 C ATOM 266 CE2 PHE A 18 7.933 1.963 0.298 1.00 0.36 C ATOM 267 CZ PHE A 18 9.151 1.561 -0.162 1.00 0.41 C ATOM 0 H PHE A 18 6.727 5.422 -1.792 1.00 0.15 H new ATOM 0 HA PHE A 18 7.606 3.875 -4.151 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.423 3.519 -2.046 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.791 2.367 -3.314 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.694 2.253 -3.407 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.065 2.754 -0.158 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.403 1.331 -1.881 1.00 0.39 H new ATOM 0 HE2 PHE A 18 7.706 1.891 1.351 1.00 0.36 H new ATOM 0 HZ PHE A 18 9.886 1.171 0.526 1.00 0.41 H new ATOM 277 N PRO A 19 5.425 4.033 -5.498 1.00 0.16 N ATOM 278 CA PRO A 19 4.330 4.328 -6.410 1.00 0.20 C ATOM 279 C PRO A 19 2.997 3.891 -5.840 1.00 0.19 C ATOM 280 O PRO A 19 2.927 3.024 -4.968 1.00 0.23 O ATOM 281 CB PRO A 19 4.671 3.457 -7.588 1.00 0.28 C ATOM 282 CG PRO A 19 5.143 2.245 -6.937 1.00 0.27 C ATOM 283 CD PRO A 19 6.054 2.748 -5.847 1.00 0.20 C ATOM 0 HA PRO A 19 4.232 5.391 -6.629 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.804 3.269 -8.222 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.437 3.906 -8.220 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.316 1.663 -6.529 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.675 1.598 -7.635 1.00 0.27 H new ATOM 0 HD2 PRO A 19 6.090 2.066 -4.997 1.00 0.20 H new ATOM 0 HD3 PRO A 19 7.078 2.876 -6.197 1.00 0.20 H new ATOM 291 N ARG A 20 1.948 4.422 -6.408 1.00 0.20 N ATOM 292 CA ARG A 20 0.602 4.127 -5.963 1.00 0.18 C ATOM 293 C ARG A 20 0.297 2.675 -6.252 1.00 0.16 C ATOM 294 O ARG A 20 -0.436 1.995 -5.532 1.00 0.15 O ATOM 295 CB ARG A 20 -0.380 5.017 -6.697 1.00 0.21 C ATOM 296 CG ARG A 20 -1.805 4.670 -6.386 1.00 0.25 C ATOM 297 CD ARG A 20 -2.736 5.815 -6.711 1.00 0.40 C ATOM 298 NE ARG A 20 -4.007 5.701 -5.996 1.00 0.63 N ATOM 299 CZ ARG A 20 -4.911 6.677 -5.911 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.729 7.824 -6.558 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.009 6.496 -5.190 1.00 1.25 N ATOM 0 H ARG A 20 1.996 5.072 -7.193 1.00 0.20 H new ATOM 0 HA ARG A 20 0.515 4.312 -4.892 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.195 6.057 -6.429 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.213 4.930 -7.771 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.099 3.788 -6.955 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -1.896 4.413 -5.331 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.256 6.759 -6.451 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.924 5.838 -7.785 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.215 4.817 -5.532 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.893 7.963 -7.125 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -5.426 8.565 -6.487 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.159 5.612 -4.703 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -6.703 7.240 -5.122 1.00 1.25 H new ATOM 315 N ASP A 21 0.893 2.240 -7.333 1.00 0.19 N ATOM 316 CA ASP A 21 0.882 0.845 -7.752 1.00 0.21 C ATOM 317 C ASP A 21 1.346 -0.076 -6.618 1.00 0.19 C ATOM 318 O ASP A 21 0.844 -1.189 -6.465 1.00 0.21 O ATOM 319 CB ASP A 21 1.789 0.693 -8.977 1.00 0.30 C ATOM 320 CG ASP A 21 2.037 -0.745 -9.372 1.00 1.14 C ATOM 321 OD1 ASP A 21 1.139 -1.363 -9.980 1.00 1.22 O ATOM 322 OD2 ASP A 21 3.149 -1.249 -9.111 1.00 2.00 O ATOM 0 H ASP A 21 1.412 2.850 -7.965 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.137 0.554 -8.009 1.00 0.21 H new ATOM 0 HB2 ASP A 21 1.340 1.220 -9.819 1.00 0.30 H new ATOM 0 HB3 ASP A 21 2.745 1.175 -8.773 1.00 0.30 H new ATOM 327 N ALA A 22 2.271 0.416 -5.796 1.00 0.19 N ATOM 328 CA ALA A 22 2.811 -0.371 -4.693 1.00 0.19 C ATOM 329 C ALA A 22 1.776 -0.557 -3.588 1.00 0.16 C ATOM 330 O ALA A 22 1.715 -1.620 -2.971 1.00 0.18 O ATOM 331 CB ALA A 22 4.068 0.276 -4.136 1.00 0.22 C ATOM 0 H ALA A 22 2.661 1.355 -5.874 1.00 0.19 H new ATOM 0 HA ALA A 22 3.069 -1.355 -5.084 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.454 -0.327 -3.314 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.821 0.344 -4.921 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.832 1.276 -3.772 1.00 0.22 H new ATOM 337 N VAL A 23 0.955 0.467 -3.339 1.00 0.14 N ATOM 338 CA VAL A 23 -0.090 0.360 -2.340 1.00 0.13 C ATOM 339 C VAL A 23 -1.065 -0.697 -2.786 1.00 0.12 C ATOM 340 O VAL A 23 -1.494 -1.562 -2.057 1.00 0.14 O ATOM 341 CB VAL A 23 -0.801 1.722 -2.133 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.114 1.807 -2.864 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.030 1.995 -0.674 1.00 0.14 C ATOM 0 H VAL A 23 0.999 1.368 -3.815 1.00 0.14 H new ATOM 0 HA VAL A 23 0.344 0.078 -1.381 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.133 2.477 -2.548 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -2.568 2.781 -2.684 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -1.944 1.678 -3.933 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -2.782 1.024 -2.505 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.530 2.957 -0.558 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.654 1.208 -0.250 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.073 2.019 -0.154 1.00 0.14 H new ATOM 353 N VAL A 24 -1.369 -0.646 -4.017 1.00 0.12 N ATOM 354 CA VAL A 24 -2.336 -1.542 -4.555 1.00 0.13 C ATOM 355 C VAL A 24 -1.843 -2.972 -4.645 1.00 0.15 C ATOM 356 O VAL A 24 -2.557 -3.871 -4.235 1.00 0.19 O ATOM 357 CB VAL A 24 -2.841 -1.023 -5.892 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.631 -2.092 -6.628 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.686 0.209 -5.638 1.00 0.20 C ATOM 0 H VAL A 24 -0.966 0.008 -4.688 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.173 -1.575 -3.857 1.00 0.13 H new ATOM 0 HB VAL A 24 -1.997 -0.760 -6.529 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -3.981 -1.695 -7.581 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -2.993 -2.957 -6.808 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.487 -2.392 -6.024 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.058 0.597 -6.586 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.528 -0.053 -4.998 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.080 0.971 -5.147 1.00 0.20 H new ATOM 369 N LYS A 25 -0.642 -3.200 -5.131 1.00 0.15 N ATOM 370 CA LYS A 25 -0.138 -4.559 -5.196 1.00 0.17 C ATOM 371 C LYS A 25 -0.030 -5.142 -3.799 1.00 0.17 C ATOM 372 O LYS A 25 -0.453 -6.278 -3.542 1.00 0.20 O ATOM 373 CB LYS A 25 1.221 -4.602 -5.890 1.00 0.22 C ATOM 374 CG LYS A 25 1.136 -4.502 -7.403 1.00 0.32 C ATOM 375 CD LYS A 25 2.502 -4.249 -8.014 1.00 1.06 C ATOM 376 CE LYS A 25 2.440 -4.226 -9.532 1.00 1.36 C ATOM 377 NZ LYS A 25 3.680 -3.665 -10.126 1.00 2.00 N ATOM 0 H LYS A 25 -0.007 -2.482 -5.480 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.839 -5.157 -5.779 1.00 0.17 H new ATOM 0 HB2 LYS A 25 1.837 -3.785 -5.515 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.726 -5.530 -5.624 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.719 -5.424 -7.808 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.456 -3.696 -7.679 1.00 0.32 H new ATOM 0 HD2 LYS A 25 2.893 -3.299 -7.651 1.00 1.06 H new ATOM 0 HD3 LYS A 25 3.196 -5.024 -7.689 1.00 1.06 H new ATOM 0 HE2 LYS A 25 2.284 -5.238 -9.905 1.00 1.36 H new ATOM 0 HE3 LYS A 25 1.583 -3.633 -9.852 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 3.714 -3.894 -11.140 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 3.687 -2.632 -10.004 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 4.509 -4.075 -9.651 1.00 2.00 H new ATOM 391 N ALA A 26 0.483 -4.345 -2.881 1.00 0.18 N ATOM 392 CA ALA A 26 0.837 -4.864 -1.595 1.00 0.21 C ATOM 393 C ALA A 26 -0.357 -4.949 -0.699 1.00 0.18 C ATOM 394 O ALA A 26 -0.514 -5.922 0.033 1.00 0.24 O ATOM 395 CB ALA A 26 1.930 -4.032 -0.971 1.00 0.26 C ATOM 0 H ALA A 26 0.658 -3.348 -3.009 1.00 0.18 H new ATOM 0 HA ALA A 26 1.217 -5.877 -1.730 1.00 0.21 H new ATOM 0 HB1 ALA A 26 2.186 -4.441 0.006 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.811 -4.048 -1.613 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.584 -3.005 -0.855 1.00 0.26 H new ATOM 401 N LEU A 27 -1.208 -3.950 -0.746 1.00 0.13 N ATOM 402 CA LEU A 27 -2.331 -3.944 0.123 1.00 0.14 C ATOM 403 C LEU A 27 -3.341 -4.929 -0.436 1.00 0.14 C ATOM 404 O LEU A 27 -4.064 -5.531 0.288 1.00 0.19 O ATOM 405 CB LEU A 27 -2.922 -2.538 0.279 1.00 0.17 C ATOM 406 CG LEU A 27 -2.059 -1.438 0.899 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.185 -1.434 2.392 1.00 0.75 C ATOM 408 CD2 LEU A 27 -0.634 -1.573 0.498 1.00 0.70 C ATOM 0 H LEU A 27 -1.135 -3.148 -1.372 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.034 -4.246 1.127 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.229 -2.198 -0.710 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -3.827 -2.626 0.881 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.426 -0.484 0.519 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -1.561 -0.643 2.808 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -3.225 -1.260 2.669 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -1.861 -2.397 2.787 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.050 -0.775 0.957 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.253 -2.539 0.830 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.553 -1.504 -0.587 1.00 0.70 H new ATOM 420 N LYS A 28 -3.372 -5.115 -1.742 1.00 0.13 N ATOM 421 CA LYS A 28 -4.246 -6.125 -2.324 1.00 0.20 C ATOM 422 C LYS A 28 -3.956 -7.503 -1.738 1.00 0.27 C ATOM 423 O LYS A 28 -4.887 -8.213 -1.352 1.00 0.38 O ATOM 424 CB LYS A 28 -4.102 -6.170 -3.844 1.00 0.25 C ATOM 425 CG LYS A 28 -5.397 -6.030 -4.638 1.00 0.34 C ATOM 426 CD LYS A 28 -6.622 -5.944 -3.752 1.00 1.34 C ATOM 427 CE LYS A 28 -7.892 -5.780 -4.573 1.00 1.74 C ATOM 428 NZ LYS A 28 -9.103 -5.666 -3.718 1.00 2.53 N ATOM 0 H LYS A 28 -2.812 -4.591 -2.415 1.00 0.13 H new ATOM 0 HA LYS A 28 -5.271 -5.847 -2.079 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -3.423 -5.374 -4.149 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.630 -7.114 -4.118 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -5.341 -5.137 -5.261 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -5.500 -6.882 -5.310 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -6.695 -6.844 -3.142 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -6.519 -5.102 -3.067 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -7.806 -4.891 -5.198 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -8.002 -6.632 -5.244 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -9.946 -5.911 -4.276 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -9.021 -6.317 -2.911 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -9.190 -4.691 -3.368 1.00 2.53 H new ATOM 442 N GLN A 29 -2.677 -7.890 -1.639 1.00 0.30 N ATOM 443 CA GLN A 29 -2.372 -9.212 -1.149 1.00 0.48 C ATOM 444 C GLN A 29 -2.558 -9.303 0.362 1.00 0.37 C ATOM 445 O GLN A 29 -2.860 -10.364 0.907 1.00 0.49 O ATOM 446 CB GLN A 29 -0.967 -9.565 -1.564 1.00 0.75 C ATOM 447 CG GLN A 29 0.108 -8.665 -1.028 1.00 0.84 C ATOM 448 CD GLN A 29 1.359 -8.727 -1.874 1.00 0.77 C ATOM 449 OE1 GLN A 29 1.693 -9.760 -2.451 1.00 1.50 O ATOM 450 NE2 GLN A 29 2.051 -7.610 -1.973 1.00 0.55 N ATOM 0 H GLN A 29 -1.870 -7.317 -1.886 1.00 0.30 H new ATOM 0 HA GLN A 29 -3.065 -9.932 -1.584 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.757 -10.585 -1.243 1.00 0.75 H new ATOM 0 HB3 GLN A 29 -0.915 -9.557 -2.653 1.00 0.75 H new ATOM 0 HG2 GLN A 29 -0.259 -7.639 -0.995 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.346 -8.952 -0.004 1.00 0.84 H new ATOM 0 HE21 GLN A 29 1.742 -6.773 -1.479 1.00 0.55 H new ATOM 0 HE22 GLN A 29 2.896 -7.582 -2.544 1.00 0.55 H new ATOM 459 N THR A 30 -2.385 -8.176 1.017 1.00 0.26 N ATOM 460 CA THR A 30 -2.569 -8.067 2.460 1.00 0.27 C ATOM 461 C THR A 30 -3.985 -7.626 2.837 1.00 0.23 C ATOM 462 O THR A 30 -4.339 -7.548 4.015 1.00 0.31 O ATOM 463 CB THR A 30 -1.598 -7.034 3.021 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.775 -5.798 2.334 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.156 -7.493 2.889 1.00 0.33 C ATOM 0 H THR A 30 -2.112 -7.302 0.568 1.00 0.26 H new ATOM 0 HA THR A 30 -2.388 -9.058 2.877 1.00 0.27 H new ATOM 0 HB THR A 30 -1.811 -6.907 4.082 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.160 -5.756 1.572 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.507 -6.731 3.299 1.00 0.33 H new ATOM 0 HG22 THR A 30 -0.020 -8.426 3.436 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.081 -7.651 1.837 1.00 0.33 H new ATOM 473 N ASN A 31 -4.774 -7.350 1.815 1.00 0.19 N ATOM 474 CA ASN A 31 -6.085 -6.712 1.940 1.00 0.19 C ATOM 475 C ASN A 31 -6.023 -5.373 2.688 1.00 0.20 C ATOM 476 O ASN A 31 -6.700 -5.181 3.697 1.00 0.28 O ATOM 477 CB ASN A 31 -7.114 -7.645 2.592 1.00 0.26 C ATOM 478 CG ASN A 31 -7.489 -8.814 1.705 1.00 0.68 C ATOM 479 OD1 ASN A 31 -8.375 -8.704 0.854 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.843 -9.950 1.916 1.00 1.15 N ATOM 0 H ASN A 31 -4.522 -7.565 0.850 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.412 -6.501 0.922 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.712 -8.022 3.532 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -8.011 -7.076 2.835 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -7.072 -10.777 1.364 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -6.116 -9.998 2.630 1.00 1.15 H new ATOM 487 N GLY A 32 -5.225 -4.439 2.165 1.00 0.17 N ATOM 488 CA GLY A 32 -5.289 -3.074 2.598 1.00 0.21 C ATOM 489 C GLY A 32 -4.724 -2.765 3.985 1.00 0.21 C ATOM 490 O GLY A 32 -4.880 -1.634 4.444 1.00 0.33 O ATOM 0 H GLY A 32 -4.531 -4.621 1.440 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -4.757 -2.461 1.870 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.332 -2.760 2.578 1.00 0.21 H new ATOM 494 N ASN A 33 -4.081 -3.708 4.693 1.00 0.19 N ATOM 495 CA ASN A 33 -3.546 -3.365 5.985 1.00 0.23 C ATOM 496 C ASN A 33 -2.159 -2.724 5.845 1.00 0.21 C ATOM 497 O ASN A 33 -1.176 -3.360 5.467 1.00 0.30 O ATOM 498 CB ASN A 33 -3.630 -4.562 6.940 1.00 0.28 C ATOM 499 CG ASN A 33 -2.673 -5.711 6.699 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.438 -6.524 7.592 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.090 -5.779 5.531 1.00 0.38 N ATOM 0 H ASN A 33 -3.931 -4.672 4.394 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.158 -2.595 6.454 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.469 -4.196 7.954 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.646 -4.955 6.900 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.418 -6.522 5.339 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.307 -5.089 4.812 1.00 0.38 H new ATOM 508 N ALA A 34 -2.133 -1.427 6.127 1.00 0.20 N ATOM 509 CA ALA A 34 -1.045 -0.530 5.730 1.00 0.25 C ATOM 510 C ALA A 34 0.352 -1.031 6.064 1.00 0.23 C ATOM 511 O ALA A 34 1.138 -1.305 5.156 1.00 0.35 O ATOM 512 CB ALA A 34 -1.256 0.841 6.345 1.00 0.38 C ATOM 0 H ALA A 34 -2.876 -0.958 6.645 1.00 0.20 H new ATOM 0 HA ALA A 34 -1.089 -0.484 4.642 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.443 1.503 6.046 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -2.205 1.252 6.000 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.272 0.754 7.431 1.00 0.38 H new ATOM 518 N GLU A 35 0.663 -1.145 7.347 1.00 0.24 N ATOM 519 CA GLU A 35 1.982 -1.448 7.786 1.00 0.26 C ATOM 520 C GLU A 35 2.498 -2.733 7.205 1.00 0.20 C ATOM 521 O GLU A 35 3.652 -2.849 6.787 1.00 0.19 O ATOM 522 CB GLU A 35 1.996 -1.481 9.288 1.00 0.39 C ATOM 523 CG GLU A 35 2.052 -0.117 9.882 1.00 0.69 C ATOM 524 CD GLU A 35 3.407 0.539 9.746 1.00 1.48 C ATOM 525 OE1 GLU A 35 3.779 0.934 8.621 1.00 1.82 O ATOM 526 OE2 GLU A 35 4.105 0.669 10.773 1.00 2.04 O ATOM 0 H GLU A 35 -0.010 -1.026 8.104 1.00 0.24 H new ATOM 0 HA GLU A 35 2.655 -0.669 7.429 1.00 0.26 H new ATOM 0 HB2 GLU A 35 1.104 -1.995 9.646 1.00 0.39 H new ATOM 0 HB3 GLU A 35 2.855 -2.059 9.629 1.00 0.39 H new ATOM 0 HG2 GLU A 35 1.302 0.512 9.402 1.00 0.69 H new ATOM 0 HG3 GLU A 35 1.789 -0.177 10.938 1.00 0.69 H new ATOM 533 N PHE A 36 1.603 -3.664 7.158 1.00 0.19 N ATOM 534 CA PHE A 36 1.870 -4.985 6.654 1.00 0.21 C ATOM 535 C PHE A 36 2.185 -4.944 5.185 1.00 0.21 C ATOM 536 O PHE A 36 3.157 -5.536 4.718 1.00 0.30 O ATOM 537 CB PHE A 36 0.639 -5.842 6.914 1.00 0.26 C ATOM 538 CG PHE A 36 0.627 -6.396 8.296 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.734 -5.532 9.358 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.522 -7.755 8.547 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.742 -5.977 10.628 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.525 -8.224 9.849 1.00 0.56 C ATOM 543 CZ PHE A 36 0.637 -7.328 10.897 1.00 0.57 C ATOM 0 H PHE A 36 0.642 -3.532 7.474 1.00 0.19 H new ATOM 0 HA PHE A 36 2.738 -5.408 7.159 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.259 -5.245 6.755 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.609 -6.661 6.195 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.814 -4.472 9.170 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.438 -8.450 7.724 1.00 0.45 H new ATOM 0 HE1 PHE A 36 0.831 -5.273 11.442 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.440 -9.283 10.046 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.642 -7.682 11.917 1.00 0.57 H new ATOM 553 N ALA A 37 1.362 -4.234 4.456 1.00 0.27 N ATOM 554 CA ALA A 37 1.494 -4.178 3.041 1.00 0.40 C ATOM 555 C ALA A 37 2.702 -3.366 2.624 1.00 0.29 C ATOM 556 O ALA A 37 3.288 -3.619 1.597 1.00 0.28 O ATOM 557 CB ALA A 37 0.251 -3.622 2.475 1.00 0.64 C ATOM 0 H ALA A 37 0.589 -3.685 4.833 1.00 0.27 H new ATOM 0 HA ALA A 37 1.653 -5.185 2.654 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.336 -3.572 1.389 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.589 -4.262 2.744 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.086 -2.620 2.872 1.00 0.64 H new ATOM 563 N ALA A 38 3.040 -2.362 3.402 1.00 0.29 N ATOM 564 CA ALA A 38 4.268 -1.621 3.199 1.00 0.29 C ATOM 565 C ALA A 38 5.444 -2.566 3.226 1.00 0.19 C ATOM 566 O ALA A 38 6.311 -2.524 2.364 1.00 0.19 O ATOM 567 CB ALA A 38 4.436 -0.569 4.271 1.00 0.40 C ATOM 0 H ALA A 38 2.477 -2.037 4.188 1.00 0.29 H new ATOM 0 HA ALA A 38 4.220 -1.127 2.229 1.00 0.29 H new ATOM 0 HB1 ALA A 38 5.364 -0.022 4.102 1.00 0.40 H new ATOM 0 HB2 ALA A 38 3.595 0.124 4.236 1.00 0.40 H new ATOM 0 HB3 ALA A 38 4.470 -1.049 5.249 1.00 0.40 H new ATOM 573 N SER A 39 5.414 -3.476 4.184 1.00 0.17 N ATOM 574 CA SER A 39 6.495 -4.419 4.376 1.00 0.25 C ATOM 575 C SER A 39 6.444 -5.442 3.268 1.00 0.29 C ATOM 576 O SER A 39 7.421 -6.133 2.977 1.00 0.38 O ATOM 577 CB SER A 39 6.353 -5.105 5.730 1.00 0.34 C ATOM 578 OG SER A 39 6.377 -4.158 6.787 1.00 0.38 O ATOM 0 H SER A 39 4.644 -3.580 4.845 1.00 0.17 H new ATOM 0 HA SER A 39 7.452 -3.897 4.353 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.419 -5.666 5.761 1.00 0.34 H new ATOM 0 HB3 SER A 39 7.161 -5.824 5.863 1.00 0.34 H new ATOM 0 HG SER A 39 5.513 -3.698 6.834 1.00 0.38 H new ATOM 584 N LEU A 40 5.282 -5.516 2.644 1.00 0.29 N ATOM 585 CA LEU A 40 5.078 -6.359 1.529 1.00 0.39 C ATOM 586 C LEU A 40 5.618 -5.671 0.301 1.00 0.40 C ATOM 587 O LEU A 40 6.426 -6.237 -0.415 1.00 0.56 O ATOM 588 CB LEU A 40 3.587 -6.614 1.376 1.00 0.45 C ATOM 589 CG LEU A 40 3.168 -8.086 1.310 1.00 0.48 C ATOM 590 CD1 LEU A 40 3.996 -8.840 0.284 1.00 0.84 C ATOM 591 CD2 LEU A 40 3.303 -8.738 2.678 1.00 1.12 C ATOM 0 H LEU A 40 4.459 -4.979 2.917 1.00 0.29 H new ATOM 0 HA LEU A 40 5.592 -7.311 1.664 1.00 0.39 H new ATOM 0 HB2 LEU A 40 3.069 -6.145 2.213 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.243 -6.116 0.469 1.00 0.45 H new ATOM 0 HG LEU A 40 2.123 -8.127 1.003 1.00 0.48 H new ATOM 0 HD11 LEU A 40 3.679 -9.883 0.256 1.00 0.84 H new ATOM 0 HD12 LEU A 40 3.854 -8.391 -0.699 1.00 0.84 H new ATOM 0 HD13 LEU A 40 5.050 -8.788 0.558 1.00 0.84 H new ATOM 0 HD21 LEU A 40 3.001 -9.784 2.614 1.00 1.12 H new ATOM 0 HD22 LEU A 40 4.340 -8.679 3.008 1.00 1.12 H new ATOM 0 HD23 LEU A 40 2.664 -8.219 3.393 1.00 1.12 H new ATOM 603 N LEU A 41 5.240 -4.405 0.106 1.00 0.29 N ATOM 604 CA LEU A 41 5.592 -3.699 -1.093 1.00 0.30 C ATOM 605 C LEU A 41 7.097 -3.566 -1.141 1.00 0.28 C ATOM 606 O LEU A 41 7.701 -3.478 -2.211 1.00 0.34 O ATOM 607 CB LEU A 41 4.817 -2.382 -1.188 1.00 0.31 C ATOM 608 CG LEU A 41 5.266 -1.236 -0.308 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.565 -0.696 -0.803 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.194 -0.171 -0.271 1.00 0.43 C ATOM 0 H LEU A 41 4.691 -3.862 0.772 1.00 0.29 H new ATOM 0 HA LEU A 41 5.298 -4.249 -1.987 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.855 -2.044 -2.224 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.772 -2.591 -0.959 1.00 0.31 H new ATOM 0 HG LEU A 41 5.421 -1.590 0.711 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.883 0.129 -0.165 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.319 -1.483 -0.781 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.444 -0.338 -1.826 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.521 0.653 0.364 1.00 0.43 H new ATOM 0 HD22 LEU A 41 4.013 0.198 -1.280 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.274 -0.595 0.130 1.00 0.43 H new ATOM 622 N PHE A 42 7.674 -3.546 0.059 1.00 0.25 N ATOM 623 CA PHE A 42 9.100 -3.458 0.263 1.00 0.27 C ATOM 624 C PHE A 42 9.847 -4.465 -0.608 1.00 0.34 C ATOM 625 O PHE A 42 11.016 -4.263 -0.940 1.00 0.41 O ATOM 626 CB PHE A 42 9.431 -3.724 1.723 1.00 0.22 C ATOM 627 CG PHE A 42 9.886 -2.501 2.391 1.00 0.20 C ATOM 628 CD1 PHE A 42 8.954 -1.564 2.655 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.212 -2.268 2.716 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.287 -0.388 3.233 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.573 -1.077 3.314 1.00 0.31 C ATOM 632 CZ PHE A 42 10.601 -0.129 3.575 1.00 0.32 C ATOM 0 H PHE A 42 7.143 -3.592 0.929 1.00 0.25 H new ATOM 0 HA PHE A 42 9.416 -2.453 -0.016 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.551 -4.115 2.233 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.205 -4.489 1.790 1.00 0.22 H new ATOM 0 HD1 PHE A 42 7.922 -1.756 2.400 1.00 0.20 H new ATOM 0 HD2 PHE A 42 11.961 -3.016 2.502 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.524 0.351 3.428 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.604 -0.888 3.575 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.867 0.807 4.043 1.00 0.32 H new ATOM 642 N GLN A 43 9.160 -5.564 -0.972 1.00 0.37 N ATOM 643 CA GLN A 43 9.798 -6.641 -1.733 1.00 0.48 C ATOM 644 C GLN A 43 10.280 -6.148 -3.096 1.00 1.01 C ATOM 645 O GLN A 43 11.230 -6.683 -3.665 1.00 1.03 O ATOM 646 CB GLN A 43 8.864 -7.857 -1.900 1.00 0.68 C ATOM 647 CG GLN A 43 8.227 -7.984 -3.287 1.00 1.15 C ATOM 648 CD GLN A 43 6.808 -7.449 -3.377 1.00 1.34 C ATOM 649 OE1 GLN A 43 6.439 -6.819 -4.366 1.00 2.22 O ATOM 650 NE2 GLN A 43 5.977 -7.772 -2.401 1.00 1.11 N ATOM 0 H GLN A 43 8.177 -5.724 -0.753 1.00 0.37 H new ATOM 0 HA GLN A 43 10.666 -6.963 -1.158 1.00 0.48 H new ATOM 0 HB2 GLN A 43 9.429 -8.765 -1.689 1.00 0.68 H new ATOM 0 HB3 GLN A 43 8.071 -7.795 -1.154 1.00 0.68 H new ATOM 0 HG2 GLN A 43 8.849 -7.454 -4.009 1.00 1.15 H new ATOM 0 HG3 GLN A 43 8.225 -9.034 -3.578 1.00 1.15 H new ATOM 0 HE21 GLN A 43 6.317 -8.296 -1.594 1.00 1.11 H new ATOM 0 HE22 GLN A 43 4.996 -7.498 -2.455 1.00 1.11 H new ATOM 659 N SER A 44 9.632 -5.121 -3.594 1.00 1.58 N ATOM 660 CA SER A 44 9.976 -4.553 -4.888 1.00 2.26 C ATOM 661 C SER A 44 10.449 -3.115 -4.725 1.00 2.35 C ATOM 662 O SER A 44 9.598 -2.206 -4.685 1.00 2.64 O ATOM 663 CB SER A 44 8.777 -4.621 -5.840 1.00 2.99 C ATOM 664 OG SER A 44 8.380 -5.966 -6.071 1.00 3.51 O ATOM 665 OXT SER A 44 11.678 -2.898 -4.630 1.00 2.76 O ATOM 0 H SER A 44 8.857 -4.655 -3.123 1.00 1.58 H new ATOM 0 HA SER A 44 10.789 -5.138 -5.319 1.00 2.26 H new ATOM 0 HB2 SER A 44 7.943 -4.060 -5.419 1.00 2.99 H new ATOM 0 HB3 SER A 44 9.034 -4.147 -6.787 1.00 2.99 H new ATOM 0 HG SER A 44 7.619 -6.186 -5.494 1.00 3.51 H new TER 671 SER A 44